My interested thin film compound of study are reported to have optical band gaps from experiments; while my DFT calculations shows half metallic properties.
My DFT Optical properties calculations also shows somewhat almost semiconducting properties with the presence of very low optical activities in the low photon energy range. So is it possible that half metallic compounds shows some optical band gaps?
A perfect semimetal by definition has a bandgap of 0 or close to that, so if you get a bandgap in the visible absorption range, that would be a small-bandgap semiconductor, but of course in the transition zone it becomes somewhat arbitrary.
One thing you need to be aware of: for small HOMO-LUMO gaps in molecules or small bandgaps in solids the deviations between DFT and reality are often larger than usual, so without experimental verification a DFT result has a large caveat.
Hello
According to the information I have, the amount of band gap in theoretical calculations depends on the base state and the desired method.
It is even involved in solvent type calculations.
There are usually differences between the experimental and the theoretical mode.
In my opinion, it is better that you read the articles that are similar to your work and compare your results with the articles.
Investigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study
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